HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pca21 (29) | 17.710 | 8.559 | 13.102 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 17.469 | 8.478 | 13.088 | 90.00 | 90.00 | 90.00 | -1323.185 eV | 0.40% | Download CIF |
| MACE-OFF | Pca21 (29) | 17.461 | 8.532 | 12.620 | 90.00 | 90.00 | 90.00 | -139270.274 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pca21 (29) | 17.732 | 8.571 | 13.113 | 90.00 | 90.00 | 90.00 | -1314.002 eV | 0.06% | Download CIF |
| GAFF+MACE | Pca21 (29) | 17.486 | 8.455 | 13.144 | 90.00 | 90.00 | 90.00 | -1323.165 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 17.461 | 8.494 | 12.656 | 90.00 | 90.00 | 90.00 | -139270.257 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pca21 (29) | 17.768 | 8.574 | 13.162 | 90.00 | 90.00 | 90.00 | -1313.965 eV | 0.16% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.